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BDBM150083

E3L006691
Internal ID: BDB006691
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006691/BDB006691.sdf
Basic Properties
Compound ID
E3L006691
Internal ID
BDB006691
Molecular formula
C21H20ClN5O3
Molecular weight
425.876000
Exact mass
425.125467
XLogP
2.7893
TPSA
89.2300
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
ZJANGOZVQMLDFN-UHFFFAOYSA-N
SMILES
CNC(=O)n1nc(C)c2c1C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1
Aliases
BDBM150083 (preferred) 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-N,3-dimethyl-6-oxo-5,6-dihydropyrrolo-[3,4-c]pyrazole-1(4H)-carboxamide (source_name) BDBM150083 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM150083 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150083 Open - 10.7270/Q2NK3CRX
PubChem CID91826344 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)n1nc(C)c2c1C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006691/BDB006691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006691/BDB006691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006691/BDB006691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006691/BDB006691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006691/BDB006691.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150083 IC50 >37000 nM Low DOI: 10.7270/Q2NK3CRX 1